Small Molecule Therapeutics Design
Transform Small Molecule Drug Discovery with BIOVIA's End-to-End Collaborative Cloud Solutions
Drug Discovery Requires a Multidisciplinary Approach
BIOVIA’s end-to-end integrated solutions for Small Molecule Therapeutics Design help researchers identify high-quality drug molecules faster at reduced costs, while enhancing R&D efficiency and team collaboration. Built over decades of expertise in research informatics, physics-based molecular modeling and simulation, and lab informatics, BIOVIA offers state-of-the-art science powered by predictive Machine Learning and AI, with the convenience of the 3DEXPERIENCE SaaS cloud.
Solutions Tailored to Your Research Needs
BIOVIA’s solutions for Small Molecule Therapeutics Design streamline drug discovery from virtual lead identification and optimization to physical testing in the lab. They offer flexibility, scalability, and extensibility:
- Easy deployment of the newest features without the hardware or IT investment
- Customized data-driven workflows driven by the requirements of research projects
- Accommodating the needs of both small teams and large pharmaceutical organizations
- Ability to incorporate unique custom or third-party models, algorithms, and data sources.
BIOVIA's Small Molecule Therapeutics Design Solutions
BIOVIA's solutions for Small Molecule Therapeutics Design are available as Software-as-a-Service (SaaS) applications, seamlessly integrated on the 3DEXPERIENCE platform. Scientists can access, analyze, and report research data real time on a single platform, facilitating collaboration across multidisciplinary teams.
Seamless integration of virtual and real experimentations allow researchers to:
- Promote “active learning” for identification of best compounds faster
- Democratize access to predictive models for increased efficiency
- Ensure data integrity, security, traceability, and consistency throughout the drug discovery lifecycle bridging the gap between discovery and downstream activities.
State-of the-art Science with AI and Machine Learning
BIOVIA Generative Therapeutics Design
Reduce expensive real-world testing by automating the virtual creation, testing and selection of novel small molecules with AI.
Researchers can improve lead quality and utilize multiparameter optimization (MPO) strategies to address complex target product profiles (TPPs), while shortening discovery timelines and save millions of research dollars per program.
Revolutionize Drug Design with BIOVIA Discovery Studio Simulation
BIOVIA Discovery Studio Simulation accelerates the design and optimization of novel small molecule drugs with desired safety profiles. In addition to validated physics based molecular modeling and simulation methods such as Molecular Dynamics (e.g., CHARMm, NAMD), users have access to OpenFold/AlphaFold AI models for structure prediction of challenging targets. Furthermore, Discovery Studio Simulation grants users with access to premier high throughput docking algorithm GOLD from the Cambridge Crystallographic Data Centre (CCDC) with no additional license requirement.
Using Discovery Studio Simulation, molecular modelers can build and publish 3D pharmacophore and docking models to be used in BIOVIA Generative Therapeutics Design enhancing the quality of the novel small molecule therapeutics.
BIOVIA Machine Learning Workbench
Providing an easy to use, interactive user interface, BIOVIA Machine Learning Workbench facilitates high-quality model building for researchers with no or little data science background. These models are then used in Generative Therapeutics Design experiments to optimize lead compounds.
Orchestration of model training on a recurrent basis or when new data becomes available helps identify the best drug candidates, leveraging all assay data for improved predictive modeling.
Harnessing the Power of Data
Gain Insights from Data
Make fast, informed decisions on which compounds to synthesize for testing.
With BIOVIA Insight, scientists can visualize, analyze, and browse molecular data proposed by Generative Therapeutics Design in detail, together with calculated properties and experimentally derived data, and can compare chemical structures, properties or other custom visualizations, while collaborating seamlessly with other team members.
Connect to Real World Data
BIOVIA Scientific Notebook and BIOVIA Materials Registration help improve efficiency and team productivity by leveraging existing knowledge, universal representation of materials, and bridging the gap between discovery and downstream activities.
They support many steps in Small Molecule Therapeutics Design, including:
- The registration of virtual experiments and compound ideas
- The capture of chemical reactions and synthesized compounds as lots
- Determining whether compound ideas exist already as real compounds in team’s inventory
Start Your Journey
The world of Small Molecule Therapeutics Design is changing. Discover how to stay a step ahead with BIOVIA
FAQ About Small Molecule Drugs
Small molecule drugs and large molecule drugs differ primarily in their size and complexity, which impacts their properties, manufacturing processes, and applications in medicine.
Small Molecule Drugs:
- Smaller in size (<900 daltons).
- Chemically synthesized.
- Can be administered orally.
Large Molecule Drugs (Biologics):
- Larger and more complex.
- Produced through biological processes.
- Administered via injection or infusion.
Examples of small molecule drugs include:
- Aspirin (acetylsalicylic acid) - Used as a pain reliever, anti-inflammatory, and antiplatelet agent.
- Ibuprofen - A nonsteroidal anti-inflammatory drug (NSAID) commonly used to relieve pain, reduce inflammation, and lower fever.
- Paracetamol (acetaminophen) - Used as a pain reliever and fever reducer.
- Simvastatin or Atorvastatin - Medications used to lower cholesterol levels in the blood.
- Metformin - An oral medication used to treat type 2 diabetes by lowering blood sugar levels.
- Omeprazole - A proton pump inhibitor used to reduce stomach acid production and treat conditions such as gastroesophageal reflux disease (GERD) and peptic ulcers.
- Ciprofloxacin - An antibiotic used to treat bacterial infections.
- Sertraline - An antidepressant medication belonging to the selective serotonin reuptake inhibitor (SSRI) class.
- Warfarin - An anticoagulant medication used to prevent blood clots.
Small molecule drugs offer several advantages, including:
- Oral administration
- Cell membrane permeability
- Stability
- Manufacturing ease
- Target specificity
- Bioavailability
- Fewer drug interactions
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